The revolution of computational materials design is in the making, and the U.S. Department of Energy (DOE) has taken a firm step toward achieving it by creating the Midwest Integrated Center for Computational Materials (MICCoM) at DOE's Argonne National Laboratory. MICCoM will receive $3 million a year for four years from DOE's Office of Basic Energy Sciences.

MICCoM's mission is to develop open-source advanced software tools to help the scientific community model, simulate and predict the fundamental properties and behavior of nanoscale and mesoscale materials for energy conversion technologies — including metastable materials assembled far from equilibrium conditions.

"The next generation of energy solutions will rely on the synthesis of new, heterogeneous materials," said Peter B. Littlewood, Argonne Director. "This is an opportunity for the United States to regain the lead in algorithms and methods for materials and chemistry, so that our leadership in high-performance computing is balanced by the theoretical methods needed to exploit our amazing hardware."

"The techniques that MICCoM will provide to forecast the behavior of these innovative materials will be critical,' he added, "as will MICCoM's model for sharing this knowledge with the scientific community. MICCoM demonstrates the kind of exceptional resources a national lab such as Argonne can bring to bear on solving the nation's energy challenges."

The center is headquartered at Argonne, with co-investigators from several universities, including the University of Chicago, Northwestern, Notre Dame, the University of Michigan, and University of California, Davis.

"We expect MICCoM to greatly advance the development of cutting-edge energy technologies," said Matthew Tirrell, Argonne's Deputy Director for Science and Founding Director of the Institute for Molecular Engineering (IME) at the University of Chicago. "Some real-world examples that we hope to enable with MICCoM's software tools include efficient, low-cost solar panels to convert sunlight directly into electricity, battery materials that can't overheat, and useful new materials that assemble themselves at the nano level."

Scientists across the nation will have ready access to MICCoM-developed open-source software tools for simulation, data handling, and model validation, leading to the discovery of new materials for advanced energy technologies.

"A key goal is to help scientists figure out how to assemble nano-sized materials into new, heterogeneous materials with targeted properties and functions," said MICCoM Director Giulia Galli, Liew Family Professor of electronic structure and simulation at IME at the University of Chicago and senior scientist at Argonne National Laboratory. "We're talking about using computers to design entirely new materials with predicted, useful properties. This is something of a Holy Grail in computational materials science."

The management team of MICCoM, in addition to the director, is composed of deputy director Prof. Juan de Pablo, Liew Family Professor of molecular engineering at IME and senior scientist at Argonne, and three task leaders, Senior Scientists Ray Bair and John Mitchell of Argonne and Professor Francois Gygi of University of California, Davis.

"To accelerate the discovery of new, useful materials," said de Pablo, "it is critical to simulate the fundamental scientific processes that occur during material synthesis and to validate those simulations with experimental data."

MICCoM will develop methods and optimized codes to compute structural, electronic properties, and transport coefficients from atomistic and first principles simulations, integrating ab initio molecular dynamics (MD) with classical and continuum codes; the latter will be used to predict the effect of applied fields on a material's structure and performance. Within a client-server strategy, quantum and classical MD and Monte Carlo codes, such as Qbox, WEST, LAMMPS, and HOOMD-blue, will be coupled and enhanced through a suite of advanced generalized-ensemble sampling techniques, which will in turn operate in tandem with continuum codes.

MICCoM's initial materials efforts will address assembly of solids of nanoparticles, multiphase nanocomposites, and interfaces between solids and aqueous solutions, with optimized electronic, thermal, and ion transport properties. Controlled experimental synthesis along with materials characterization will provide platforms for rigorous assessment of MICCoM's software and for the development of validation procedures at all scales. The integration of the results of the interoperable codes and of data and metadata will be achieved through a materials data environment, where simulation and experimental data used in validation will be shared through public databases.

The impact of MICCoM's computational infrastructure is expected to be far-reaching. Examples of novel types of yet intractable problems that MICCoM's software will enable include the design of materials with optimal mobilities for charge extraction upon light absorption, heterogeneous systems offering optimal thermal management, and self-assembly and non-equilibrium driven assembly processes for synthesis of heterogeneous materials. Engagement of the community will be ensured through workshops, and targeted opportunity projects for software, designed to make MICCoM a national resource at the forefront of materials research.